1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide

C24H42N4O3S2 — CID 130218625

IUPAC1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide
SMILESCCSC(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(NS(=O)(=O)C3CN(C(C)=O)C3)CN12
InChIInChI=1S/C24H42N4O3S2/c1-10-32-15(2)22-25-21(24(7,8)9)20(23(4,5)6)19-11-17(12-28(19)22)26-33(30,31)18-13-27(14-18)16(3)29/h15,17-18,21,26H,10-14H2,1-9H3
InChIKeyNDMKXZFYOKLHNB-UHFFFAOYSA-N
MW498.76 g/mol
LogP3.48
Rot. Bonds6

About 1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide

1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide (PubChem CID 130218625) has the molecular formula C24H42N4O3S2 and a molecular weight of 498.76 g/mol. Its IUPAC name is 1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide
PubChem CID130218625
Molecular FormulaC24H42N4O3S2
Molecular Weight498.76 g/mol
Exact Mass498.27
IUPAC Name1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide
SMILESCCSC(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(NS(=O)(=O)C3CN(C(C)=O)C3)CN12
InChIInChI=1S/C24H42N4O3S2/c1-10-32-15(2)22-25-21(24(7,8)9)20(23(4,5)6)19-11-17(12-28(19)22)26-33(30,31)18-13-27(14-18)16(3)29/h15,17-18,21,26H,10-14H2,1-9H3
InChIKeyNDMKXZFYOKLHNB-UHFFFAOYSA-N
XLogP3.48
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide?
The IUPAC name of 1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide (CID 130218625) is 1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide.
What is the SMILES notation for 1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide?
The canonical SMILES for 1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide is CCSC(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(NS(=O)(=O)C3CN(C(C)=O)C3)CN12.
What is the InChIKey of 1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide?
The InChIKey is NDMKXZFYOKLHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O3S2/c1-10-32-15(2)22-25-21(24(7,8)9)20(23(4,5)6)19-11-17(12-28(19)22)26-33(30,31)18-13-27(14-18)16(3)29/h15,17-18,21,26H,10-14H2,1-9H3.
What are the key properties of 1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide?
1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide has a molecular weight of 498.76 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide is sourced from PubChem (CID 130218625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).